N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenylprop-2-ynamide

• ChemBase编号: 722804
• 分子式: C24H21N3O2
• 平均质量: 383.44244
• 单一同位素质量: 383.16337693
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)C#Cc2ccccc2)cc1
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)C#Cc1ccccc1)C
• InChI: InChI=1S/C24H21N3O2/c1-16-14-25-17(2)24(27-16)19-9-10-22-20(12-19)13-21(29-22)15-26-23(28)11-8-18-6-4-3-5-7-18/h3-7,9-10,12,14,21H,13,15H2,1-2H3,(H,26,28)
• InChIKey: PNQNTSDXECUYPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenylprop-2-ynamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenylprop-2-ynamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenyl-2-propynamide

理论计算性质

JChem

• Acid pKa: 13.978469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1730797
• LogD (pH = 7.4): 3.173113
• Log P: 3.1731136
• 摩尔折射率: 108.3326 cm^3
• 极化性: 43.722927 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -7.25
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5